CID 3042926

4(1h)-pyrimidinone, 2-((2-(((5-methyl-1h-imidazol-4-yl)methyl)thio)ethyl)amino)-, dihydrochloride

Structural Information

Molecular Formula
C11H15N5OS
SMILES
CC1=C(N=CN1)CSCCNC2=NC=CC(=O)N2
InChI
InChI=1S/C11H15N5OS/c1-8-9(15-7-14-8)6-18-5-4-13-11-12-3-2-10(17)16-11/h2-3,7H,4-6H2,1H3,(H,14,15)(H2,12,13,16,17)
InChIKey
NGFLJJFIYZVOMH-UHFFFAOYSA-N
Compound name
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

265.09973 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.10701 157.6
[M+Na]+ 288.08895 166.5
[M-H]- 264.09245 157.1
[M+NH4]+ 283.13355 169.8
[M+K]+ 304.06289 159.9
[M+H-H2O]+ 248.09699 149.0
[M+HCOO]- 310.09793 172.0
[M+CH3COO]- 324.11358 167.7
[M+Na-2H]- 286.07440 159.7
[M]+ 265.09918 157.8
[M]- 265.10028 157.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe